logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


SIAL-ZINC04523457

 MMsINC code: MMs03916795
Type: Neutral
Formula: C5H8N3O4-
SMILES:   O(C(=O)[CH-]N=N)CC(N)C(O)=O
InChI:   InChI=1/C5H8N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3,7H,2,6H2,(H,10,11)/q-1/b8-7+/t3-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=14.8896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.136 g/mol  logS: 0.18714  SlogP: -0.86574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485988  Sterimol/B1: 2.57353  Sterimol/B2: 2.80697  Sterimol/B3: 3.15018
  Sterimol/B4: 4.14118  Sterimol/L: 12.9946 
 
 Surface and Volume Properties
  Accessible surface: 369.215  Positive charged surface: 185.17  Negative charged surface: 184.045  Volume: 143.625
  Hydrophobic surface: 67.5057  Hydrophilic surface: 301.7093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.